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MMsINC code: MMs02706517

Type: Ionized
Formula: C₂₀H₂₅N₂O₃+

SMILES:

O1CC[NH+](CC1)Cc1ccc(NC(=O)c2cc(OCC)ccc2)cc1

InChI:

InChI=1/C20H24N2O3/c1-2-25-19-5-3-4-17(14-19)20(23)21-18-8-6-16(7-9-18)15-22-10-12-24-13-11-22/h3-9,14H,2,10-13,15H2,1H3,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2892 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -3.871	SlogP: 2.0191	Reactive groups: 0

Topological Properties
Globularity: 0.0335936	Sterimol/B1: 2.17619	Sterimol/B2: 3.75204	Sterimol/B3: 3.93802
Sterimol/B4: 6.40142	Sterimol/L: 21.6218

Surface and Volume Properties
Accessible surface: 644.67	Positive charged surface: 468.885	Negative charged surface: 175.785	Volume: 348.125
Hydrophobic surface: 542.839	Hydrophilic surface: 101.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02706516
PUBCHEM-ZINC00570518